(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C19H14O6 — CID 71461512

IUPAC(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@@]1(O)Cc2ccc3c(c2C(=O)[C@@H]1O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C19H14O6/c1-19(25)7-8-5-6-10-14(12(8)17(23)18(19)24)16(22)9-3-2-4-11(20)13(9)15(10)21/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m0/s1
InChIKeyZGIMJLWQWQRQNJ-RBUKOAKNSA-N
MW338.32 g/mol
LogP1.02
Rot. Bonds

About (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 71461512) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID71461512
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@@]1(O)Cc2ccc3c(c2C(=O)[C@@H]1O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C19H14O6/c1-19(25)7-8-5-6-10-14(12(8)17(23)18(19)24)16(22)9-3-2-4-11(20)13(9)15(10)21/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m0/s1
InChIKeyZGIMJLWQWQRQNJ-RBUKOAKNSA-N
XLogP1.02
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 71461512) is (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@]1(O)Cc2ccc3c(c2C(=O)[C@@H]1O)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is ZGIMJLWQWQRQNJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H14O6/c1-19(25)7-8-5-6-10-14(12(8)17(23)18(19)24)16(22)9-3-2-4-11(20)13(9)15(10)21/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m0/s1.
What are the key properties of (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 338.32 g/mol, XLogP of 1.02, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 71461512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).